{9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(pyridine-2-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase ID: 680159
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: N1(C(=O)c2ncccc2)CC(C2(CC1)CCN(Cc1onc(c1)C)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1onc(c1)C)C(=O)c1ccccn1
• InChI: InChI=1S/C21H28N4O3/c1-16-12-18(28-23-16)14-24-9-5-21(6-10-24)7-11-25(13-17(21)15-26)20(27)19-4-2-3-8-22-19/h2-4,8,12,17,26H,5-7,9-11,13-15H2,1H3
• InChIKey: ROANMXBVZIDZEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(pyridine-2-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC Traditional name: {9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(pyridine-2-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• Synonyms: [9-[(3-methylisoxazol-5-yl)methyl]-3-(pyridin-2-ylcarbonyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41289
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5665536
• LogD (pH = 7.4): -0.80217004
• Log P: 0.23019293
• Molar Refractivity: 106.9166 cm^3
• Polarizability: 40.572582 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.89
• LOG S: -2.55
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4